4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide

C37H47F2N5O6 — CID 54015965

IUPAC4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide
SMILESCC(C)[C@H](N)C(=O)NC(Cc1ccc(OCCN2CCOCC2)cc1)C(O)C(F)(F)C(=O)N(Cc1ccccc1)C(=O)CCc1cccnc1
InChIInChI=1S/C37H47F2N5O6/c1-26(2)33(40)35(47)42-31(23-27-10-13-30(14-11-27)50-22-19-43-17-20-49-21-18-43)34(46)37(38,39)36(48)44(25-29-7-4-3-5-8-29)32(45)15-12-28-9-6-16-41-24-28/h3-11,13-14,16,24,26,31,33-34,46H,12,15,17-23,25,40H2,1-2H3,(H,42,47)/t31?,33-,34?/m0/s1
InChIKeyKVQNOILTTVCQNZ-VOTNUIJPSA-N
MW695.81 g/mol
LogP2.99
Rot. Bonds17

About 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide

4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide (PubChem CID 54015965) has the molecular formula C37H47F2N5O6 and a molecular weight of 695.81 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide
PubChem CID54015965
Molecular FormulaC37H47F2N5O6
Molecular Weight695.81 g/mol
Exact Mass695.35
IUPAC Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide
SMILESCC(C)[C@H](N)C(=O)NC(Cc1ccc(OCCN2CCOCC2)cc1)C(O)C(F)(F)C(=O)N(Cc1ccccc1)C(=O)CCc1cccnc1
InChIInChI=1S/C37H47F2N5O6/c1-26(2)33(40)35(47)42-31(23-27-10-13-30(14-11-27)50-22-19-43-17-20-49-21-18-43)34(46)37(38,39)36(48)44(25-29-7-4-3-5-8-29)32(45)15-12-28-9-6-16-41-24-28/h3-11,13-14,16,24,26,31,33-34,46H,12,15,17-23,25,40H2,1-2H3,(H,42,47)/t31?,33-,34?/m0/s1
InChIKeyKVQNOILTTVCQNZ-VOTNUIJPSA-N
XLogP2.99
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.81
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide?
The IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide (CID 54015965) is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide is CC(C)[C@H](N)C(=O)NC(Cc1ccc(OCCN2CCOCC2)cc1)C(O)C(F)(F)C(=O)N(Cc1ccccc1)C(=O)CCc1cccnc1.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide?
The InChIKey is KVQNOILTTVCQNZ-VOTNUIJPSA-N. The full InChI is InChI=1S/C37H47F2N5O6/c1-26(2)33(40)35(47)42-31(23-27-10-13-30(14-11-27)50-22-19-43-17-20-49-21-18-43)34(46)37(38,39)36(48)44(25-29-7-4-3-5-8-29)32(45)15-12-28-9-6-16-41-24-28/h3-11,13-14,16,24,26,31,33-34,46H,12,15,17-23,25,40H2,1-2H3,(H,42,47)/t31?,33-,34?/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide?
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide has a molecular weight of 695.81 g/mol, XLogP of 2.99, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide is sourced from PubChem (CID 54015965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).